Premarrubiin
PubChem CID: 168199
Connections displayed (default: 10).
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| Compound Synonyms | Premarrubiin, 24703-43-3, CHEBI:8390, DTXSID00947643, NS00093864, C09177, Q27108065, 2''a,5''a,7''-Trimethyl-3'',4'',5'',5''a,7'',8'',8''a,8''b-octahydro-2H-dispiro[furan-3,2'-oxolane-5',6''-naphtho[1,8-bc]furan]-2''(2''aH)-one, Dispiro(furan-3(2H),2'(5'H)-furan-5',6''-(6H)naphtho(1,8-bc)furan)-2''(2''aH)-one, 3',3'',4',4'',5'',5''a,7'',8'',8''a,8''b-decahydro-2''a,5''a,7''-trimethyl-, (2''aS-(2''aalpha,5''abeta,6''alpha(S*),7''alpha,8''aalpha,8''balpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3(CCC4(CCCC4)C3)C3CCCC1C23 |
| Np Classifier Class | Labdane diterpenoids, Norlabdane diterpenoids |
| Deep Smiles | O=CO[C@H][C@H][C@]5C)CCC[C@]6C)[C@][C@@H]C%10)C))CC[C@]O5)COC=C5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OC2CCC3(CCC4(CCOC4)O3)C3CCCC1C23 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O4 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3(CCC4(C=COC4)O3)C3CCCC1C23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQLCWZJEAYGVQE-TXWGWWACSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.85 |
| Logs | -4.66 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.127 |
| Synonyms | 13(r)-premarrubiin, 13(s)-premarrubiin, marrubium premarrubiin, premarrubiin |
| Esol Class | Moderately soluble |
| Functional Groups | C1=COCC1, CC(=O)OC, COC |
| Compound Name | Premarrubiin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.005328 |
| Inchi | InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ainsliaea Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Boronia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cephalaria Ambrosioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Kotoense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Colchicum Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Conospermum Teretifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cytisus Ratisbonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dicoma Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Epidendrum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Galeopsis Tetrahit (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Luculia Pinceana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Nothapodytes Nimmoniana (Plant) Rel Props:Reference:ISBN:9788185042084 - 18. Outgoing r'ship
FOUND_INto/from Pinus Mugo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Pityrogramma Ebenea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Strychnos Camptoneura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Vellozia Nivea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all